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Sc(FeRh)2

Alexandria ALEX

Alex-ID: agm003015282 · Space group: P4/mbm (#127)

Basic Information

Formula
Sc(FeRh)2
Alex-ID
agm003015282
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
151.93
ų
Cell a
7.1989
Å
Cell b
7.1989
Å
Cell c
2.9317
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(FeRh)2
Sc
2.00 · 20.0%
Rh
4.00 · 40.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2971
eV/atom
Formation energy
-0.1517
eV/atom
Corrected total energy
-77.4365
eV
Raw total energy
-77.4365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4748
Total magnetisation
13.3019
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

ScRh3 Fe ScRh

Computed at

2017-07-26 04:38:08

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003015282).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003015282
data_agm003015282
_cell_length_a     7.19890
_cell_length_b     7.19890
_cell_length_c     2.93170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.93296
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.35979 0.85979 0.00000 1.00000
  Rh2 Rh 0.85979 0.64021 0.00000 1.00000
  Rh3 Rh 0.64021 0.14021 0.00000 1.00000
  Rh4 Rh 0.14021 0.35979 0.00000 1.00000
  Fe1 Fe 0.15679 0.65679 0.50000 1.00000
  Fe2 Fe 0.65679 0.84321 0.50000 1.00000
  Fe3 Fe 0.84321 0.34321 0.50000 1.00000
  Fe4 Fe 0.34321 0.15679 0.50000 1.00000
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